5-methoxy-2,3,3a,4-tetrahydroinden-1-one

C10H12O2 — CID 140967789

IUPAC5-methoxy-2,3,3a,4-tetrahydroinden-1-one
SMILESCOC1=CC=C2C(=O)CCC2C1
InChIInChI=1S/C10H12O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,7H,2,5-6H2,1H3
InChIKeyVEOIGOBLACFXKY-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.83
Rot. Bonds1

About 5-methoxy-2,3,3a,4-tetrahydroinden-1-one

5-methoxy-2,3,3a,4-tetrahydroinden-1-one (PubChem CID 140967789) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 5-methoxy-2,3,3a,4-tetrahydroinden-1-one.

Molecular Properties

Compound Name5-methoxy-2,3,3a,4-tetrahydroinden-1-one
PubChem CID140967789
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name5-methoxy-2,3,3a,4-tetrahydroinden-1-one
SMILESCOC1=CC=C2C(=O)CCC2C1
InChIInChI=1S/C10H12O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,7H,2,5-6H2,1H3
InChIKeyVEOIGOBLACFXKY-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,3,3a,4-tetrahydroinden-1-one?
The IUPAC name of 5-methoxy-2,3,3a,4-tetrahydroinden-1-one (CID 140967789) is 5-methoxy-2,3,3a,4-tetrahydroinden-1-one.
What is the SMILES notation for 5-methoxy-2,3,3a,4-tetrahydroinden-1-one?
The canonical SMILES for 5-methoxy-2,3,3a,4-tetrahydroinden-1-one is COC1=CC=C2C(=O)CCC2C1.
What is the InChIKey of 5-methoxy-2,3,3a,4-tetrahydroinden-1-one?
The InChIKey is VEOIGOBLACFXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 5-methoxy-2,3,3a,4-tetrahydroinden-1-one?
5-methoxy-2,3,3a,4-tetrahydroinden-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,3,3a,4-tetrahydroinden-1-one is sourced from PubChem (CID 140967789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).